[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate

C44H37N3O3 — CID 102420376

IUPAC[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate
SMILESCC(=O)OC(COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C44H37N3O3/c1-30(48)50-32(28-47-43-24-12-6-18-37(43)38-19-7-13-25-44(38)47)29-49-31(26-45-39-20-8-2-14-33(39)34-15-3-9-21-40(34)45)27-46-41-22-10-4-16-35(41)36-17-5-11-23-42(36)46/h2-25,31-32H,26-29H2,1H3
InChIKeyYJGNTRGDMKVUBJ-UHFFFAOYSA-N
MW655.80 g/mol
LogP9.73
Rot. Bonds10

About [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate

[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate (PubChem CID 102420376) has the molecular formula C44H37N3O3 and a molecular weight of 655.80 g/mol. Its IUPAC name is [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate
PubChem CID102420376
Molecular FormulaC44H37N3O3
Molecular Weight655.80 g/mol
Exact Mass655.28
IUPAC Name[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate
SMILESCC(=O)OC(COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C44H37N3O3/c1-30(48)50-32(28-47-43-24-12-6-18-37(43)38-19-7-13-25-44(38)47)29-49-31(26-45-39-20-8-2-14-33(39)34-15-3-9-21-40(34)45)27-46-41-22-10-4-16-35(41)36-17-5-11-23-42(36)46/h2-25,31-32H,26-29H2,1H3
InChIKeyYJGNTRGDMKVUBJ-UHFFFAOYSA-N
XLogP9.73
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate?
The IUPAC name of [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate (CID 102420376) is [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate.
What is the SMILES notation for [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate?
The canonical SMILES for [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate is CC(=O)OC(COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21.
What is the InChIKey of [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate?
The InChIKey is YJGNTRGDMKVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3O3/c1-30(48)50-32(28-47-43-24-12-6-18-37(43)38-19-7-13-25-44(38)47)29-49-31(26-45-39-20-8-2-14-33(39)34-15-3-9-21-40(34)45)27-46-41-22-10-4-16-35(41)36-17-5-11-23-42(36)46/h2-25,31-32H,26-29H2,1H3.
What are the key properties of [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate?
[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate has a molecular weight of 655.80 g/mol, XLogP of 9.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate is sourced from PubChem (CID 102420376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).